2-(3-chlorophenyl)benzoic acid

• ChemBase ID: 91587
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: O=C(c1c(cccc1)c1cc(ccc1)Cl)O
• Canonical SMILES: Clc1cccc(c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H9ClO2/c14-10-5-3-4-9(8-10)11-6-1-2-7-12(11)13(15)16/h1-8H,(H,15,16)
• InChIKey: XOBLGZILIGYWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)benzoic acid
• IUPAC Traditional name: 2-(3-chlorophenyl)benzoic acid
• Synonyms: 3'-Chloro-[1,1'-biphenyl]-2-carboxylic acid; 3'-Chloro-biphenyl-2-carboxylic acid

Database IDs

• CAS Number: 73178-79-7
• MDL Number: MFCD03426500
• PubChem SID: 162078286
• PubChem CID: 2757415

CALCULATED PROPERTIES

• Acid pKa: 3.6742346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0584025
• LogD (pH = 7.4): 0.56642807
• Log P: 3.8820987
• Molar Refractivity: 63.2552 cm^3
• Polarizability: 25.46321 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%